#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051228
_journal_name_full  'New Journal of Chemistry'
_journal_year      2001
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
'Tong, Ming-Liang'
'Zheng, Shao-Liang'
'Chen, Xiao-Ming'
'Yuen, Tan'
'Lin, C. L.'
'Huang, Xiaoying'
'Li, Jing'
_publ_section_title
;
A three-dimensional honeycomb-like network constructed with
novel one-dimensional S-shaped chains via hydrogen bonding
and p-p interactions
;
_chemical_formula_sum  'C36 H30 Cl2 Cu1 N6 O11'
_chemical_formula_weight  857.10
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a  15.246(3)
_cell_length_b  22.372(4)
_cell_length_c  21.359(4)
_cell_angle_alpha  90.00
_cell_angle_beta  100.20(3)
_cell_angle_gamma  90.00
_cell_volume  7170(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.588
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75386(3) 0.585570(19) 0.74835(2) 0.03609(15) Uani 1 d . . .
Cu2 Cu 0.25407(3) 0.65794(2) 0.75035(2) 0.03514(15) Uani 1 d . . .
O1W O 0.85605(18) 0.51591(12) 0.74047(15) 0.0573(8) Uani 1 d . . .
H1WA H 0.8950 0.4994 0.7818 0.080 Uiso 1 d R . .
H1WB H 0.8719 0.5027 0.6974 0.080 Uiso 1 d R . .
O2W O 0.70839(19) 0.58360(12) 0.65736(13) 0.0543(8) Uani 1 d . . .
H2WA H 0.6695 0.5531 0.6309 0.080 Uiso 1 d R . .
H2WB H 0.7206 0.6122 0.6264 0.080 Uiso 1 d R . .
O3W O 0.7951(2) 0.59546(12) 0.83885(13) 0.0560(8) Uani 1 d . . .
H3WA H 0.8295 0.6231 0.8666 0.080 Uiso 1 d R . .
H3WB H 0.7720 0.5734 0.8678 0.080 Uiso 1 d R . .
O4W O 0.29968(19) 0.65250(12) 0.84105(13) 0.0527(8) Uani 1 d . . .
H4WA H 0.3297 0.6230 0.8698 0.080 Uiso 1 d R . .
H4WB H 0.2715 0.6730 0.8721 0.080 Uiso 1 d R . .
O5W O 0.35257(18) 0.72756(12) 0.73455(15) 0.0592(9) Uani 1 d . . .
H5WA H 0.3494 0.7311 0.6882 0.080 Uiso 1 d R . .
H5WB H 0.3835 0.7604 0.7552 0.080 Uiso 1 d R . .
O6W O 0.20541(19) 0.65634(12) 0.66003(13) 0.0525(8) Uani 1 d . . .
H6WA H 0.1595 0.6831 0.6327 0.080 Uiso 1 d R . .
H6WB H 0.2055 0.6272 0.6293 0.080 Uiso 1 d R . .
N1 N 0.6641(2) 0.51887(13) 0.76291(15) 0.0371(8) Uani 1 d . . .
N2 N 0.3034(2) 0.57423(13) 0.73926(15) 0.0374(8) Uani 1 d . . .
N3 N 0.8024(2) 0.66961(13) 0.73529(15) 0.0354(8) Uani 1 d . . .
N4 N 1.1635(2) 0.72438(13) 0.76410(15) 0.0366(8) Uani 1 d . . .
N5 N 0.5937(2) 0.50359(15) 0.59883(16) 0.0476(9) Uani 1 d . . .
N6 N 0.2388(2) 0.56612(15) 0.57690(16) 0.0463(9) Uani 1 d . . .
N7 N 0.7414(2) 0.52758(17) 0.93445(18) 0.0593(10) Uani 1 d . . .
N8 N 0.3751(2) 0.55349(16) 0.89515(16) 0.0494(9) Uani 1 d . . .
N9 N 0.2354(3) 0.71629(16) 0.93427(18) 0.0577(10) Uani 1 d . . .
N10 N -0.1311(3) 0.69457(16) 0.89271(17) 0.0510(9) Uani 1 d . . .
N11 N 1.0921(2) 0.73732(15) 0.60124(16) 0.0462(9) Uani 1 d . . .
N12 N 0.7351(3) 0.67642(15) 0.56954(17) 0.0527(10) Uani 1 d . . .
C1 C 0.6913(3) 0.46246(18) 0.7702(2) 0.0485(11) Uani 1 d . . .
H1A H 0.7542 0.4546 0.7764 0.080 Uiso 1 d R . .
C2 C 0.6333(3) 0.41464(18) 0.7690(2) 0.0566(13) Uani 1 d . . .
H2A H 0.6562 0.3747 0.7757 0.080 Uiso 1 d R . .
C3 C 0.5436(3) 0.42443(16) 0.7587(2) 0.0443(11) Uani 1 d . . .
H3A H 0.5027 0.3915 0.7556 0.080 Uiso 1 d R . .
C4 C 0.5111(2) 0.48308(16) 0.75265(17) 0.0332(9) Uani 1 d . . .
C5 C 0.5740(2) 0.53015(15) 0.75700(17) 0.0315(9) Uani 1 d . . .
C6 C 0.5445(2) 0.59009(15) 0.75771(19) 0.0354(9) Uani 1 d . . .
H6A H 0.5874 0.6219 0.7611 0.080 Uiso 1 d R . .
C7 C 0.4578(2) 0.60337(16) 0.75351(19) 0.0374(9) Uani 1 d . . .
H7A H 0.4402 0.6444 0.7558 0.080 Uiso 1 d R . .
C8 C 0.3911(2) 0.55772(16) 0.74591(17) 0.0316(9) Uani 1 d . . .
C9 C 0.4174(2) 0.49721(15) 0.74375(17) 0.0320(9) Uani 1 d . . .
C10 C 0.3498(3) 0.45439(17) 0.73244(19) 0.0419(10) Uani 1 d . . .
H10A H 0.3650 0.4130 0.7292 0.080 Uiso 1 d R . .
C11 C 0.2625(3) 0.47157(18) 0.7248(2) 0.0461(11) Uani 1 d . . .
H11A H 0.2161 0.4420 0.7177 0.080 Uiso 1 d R . .
C12 C 0.2419(3) 0.53114(18) 0.72902(19) 0.0411(10) Uani 1 d . . .
H12A H 0.1804 0.5427 0.7238 0.080 Uiso 1 d R . .
C13 C 0.7412(3) 0.71289(18) 0.7262(2) 0.0426(10) Uani 1 d . . .
H13A H 0.6796 0.7014 0.7202 0.080 Uiso 1 d R . .
C14 C 0.7621(3) 0.77261(18) 0.7240(2) 0.0475(11) Uani 1 d . . .
H14A H 0.7157 0.8021 0.7170 0.080 Uiso 1 d R . .
C15 C 0.8494(3) 0.79017(17) 0.7328(2) 0.0422(10) Uani 1 d . . .
H15A H 0.8648 0.8318 0.7322 0.080 Uiso 1 d R . .
C16 C 0.9165(2) 0.74687(16) 0.74245(17) 0.0336(9) Uani 1 d . . .
C17 C 0.8909(2) 0.68600(15) 0.74162(17) 0.0311(9) Uani 1 d . . .
C18 C 0.9562(2) 0.63997(16) 0.74681(19) 0.0366(9) Uani 1 d . . .
H18A H 0.9379 0.5989 0.7465 0.080 Uiso 1 d R . .
C19 C 1.0435(2) 0.65319(16) 0.75239(19) 0.0373(10) Uani 1 d . . .
H19A H 1.0862 0.6215 0.7541 0.080 Uiso 1 d R . .
C20 C 1.0737(2) 0.71381(15) 0.75583(17) 0.0310(9) Uani 1 d . . .
C21 C 1.0111(2) 0.76057(15) 0.75267(18) 0.0325(9) Uani 1 d . . .
C22 C 1.0440(3) 0.81900(16) 0.7612(2) 0.0447(11) Uani 1 d . . .
H22A H 1.0037 0.8523 0.7580 0.080 Uiso 1 d R . .
C23 C 1.1341(3) 0.82822(18) 0.7740(2) 0.0557(13) Uani 1 d . . .
H23A H 1.1575 0.8677 0.7829 0.080 Uiso 1 d R . .
C24 C 1.1917(3) 0.78028(18) 0.7744(2) 0.0470(11) Uani 1 d . . .
H24A H 1.2548 0.7876 0.7823 0.080 Uiso 1 d R . .
C25 C 0.6190(3) 0.4479(2) 0.5898(2) 0.0556(12) Uani 1 d . . .
H25A H 0.6815 0.4390 0.5972 0.080 Uiso 1 d R . .
C26 C 0.5577(3) 0.4020(2) 0.5701(2) 0.0608(13) Uani 1 d . . .
H26A H 0.5783 0.3623 0.5638 0.080 Uiso 1 d R . .
C27 C 0.4689(3) 0.41422(18) 0.5600(2) 0.0510(12) Uani 1 d . . .
H27A H 0.4263 0.3833 0.5459 0.080 Uiso 1 d R . .
C28 C 0.4395(3) 0.47248(17) 0.56934(18) 0.0391(10) Uani 1 d . . .
C29 C 0.5051(3) 0.51652(18) 0.58847(19) 0.0403(10) Uani 1 d . . .
C30 C 0.4795(3) 0.57596(18) 0.59920(19) 0.0447(11) Uani 1 d . . .
H30A H 0.5248 0.6059 0.6100 0.080 Uiso 1 d R . .
C31 C 0.3930(3) 0.59115(18) 0.59523(19) 0.0451(11) Uani 1 d . . .
H31A H 0.3777 0.6315 0.6041 0.080 Uiso 1 d R . .
C32 C 0.3245(3) 0.54791(17) 0.57742(18) 0.0388(10) Uani 1 d . . .
C33 C 0.3467(3) 0.48885(17) 0.56215(18) 0.0383(10) Uani 1 d . . .
C34 C 0.2748(3) 0.44990(19) 0.5407(2) 0.0526(12) Uani 1 d . . .
H34A H 0.2865 0.4099 0.5280 0.080 Uiso 1 d R . .
C35 C 0.1896(3) 0.4696(2) 0.5368(2) 0.0592(13) Uani 1 d . . .
H35A H 0.1406 0.4437 0.5205 0.080 Uiso 1 d R . .
C36 C 0.1746(3) 0.5269(2) 0.5570(2) 0.0533(12) Uani 1 d . . .
H36A H 0.1143 0.5390 0.5573 0.080 Uiso 1 d R . .
C37 C 0.7795(3) 0.4750(2) 0.9489(2) 0.0678(14) Uani 1 d . . .
H37A H 0.8431 0.4725 0.9526 0.080 Uiso 1 d R . .
C38 C 0.7327(3) 0.4235(2) 0.9574(2) 0.0614(13) Uani 1 d . . .
H38A H 0.7639 0.3870 0.9700 0.080 Uiso 1 d R . .
C39 C 0.6419(3) 0.42556(19) 0.9490(2) 0.0509(11) Uani 1 d . . .
H39A H 0.6081 0.3899 0.9529 0.080 Uiso 1 d R . .
C40 C 0.5975(3) 0.48023(18) 0.93389(19) 0.0434(10) Uani 1 d . . .
C41 C 0.6511(3) 0.53111(19) 0.9291(2) 0.0482(11) Uani 1 d . . .
C42 C 0.6107(3) 0.58842(19) 0.9185(2) 0.0535(12) Uani 1 d . . .
H42A H 0.6478 0.6229 0.9170 0.080 Uiso 1 d R . .
C43 C 0.5215(3) 0.59536(19) 0.9107(2) 0.0507(12) Uani 1 d . . .
H43A H 0.4960 0.6347 0.9063 0.080 Uiso 1 d R . .
C44 C 0.4644(3) 0.54466(18) 0.90936(18) 0.0426(10) Uani 1 d . . .
C45 C 0.5019(3) 0.48698(18) 0.92183(19) 0.0414(10) Uani 1 d . . .
C46 C 0.4423(3) 0.43915(19) 0.9210(2) 0.0524(12) Uani 1 d . . .
H46A H 0.4650 0.3995 0.9301 0.080 Uiso 1 d R . .
C47 C 0.3528(3) 0.4486(2) 0.9070(2) 0.0575(12) Uani 1 d . . .
H47A H 0.3115 0.4160 0.9061 0.080 Uiso 1 d R . .
C48 C 0.3220(3) 0.5072(2) 0.8947(2) 0.0569(12) Uani 1 d . . .
H48A H 0.2588 0.5139 0.8850 0.080 Uiso 1 d R . .
C49 C 0.2756(3) 0.7671(2) 0.9525(2) 0.0642(14) Uani 1 d . . .
H49A H 0.3394 0.7689 0.9573 0.080 Uiso 1 d R . .
C50 C 0.2301(3) 0.8186(2) 0.9639(2) 0.0619(13) Uani 1 d . . .
H50A H 0.2623 0.8541 0.9791 0.080 Uiso 1 d R . .
C51 C 0.1389(3) 0.81774(18) 0.9546(2) 0.0523(12) Uani 1 d . . .
H51A H 0.1060 0.8532 0.9607 0.080 Uiso 1 d R . .
C52 C 0.0932(3) 0.76450(17) 0.93519(19) 0.0430(10) Uani 1 d . . .
C53 C 0.1450(3) 0.71370(18) 0.92770(19) 0.0464(11) Uani 1 d . . .
C54 C 0.1035(3) 0.65701(18) 0.9125(2) 0.0536(12) Uani 1 d . . .
H54A H 0.1397 0.6226 0.9085 0.080 Uiso 1 d R . .
C55 C 0.0143(3) 0.65142(19) 0.9041(2) 0.0509(12) Uani 1 d . . .
H55A H -0.0122 0.6126 0.8966 0.080 Uiso 1 d R . .
C56 C -0.0415(3) 0.70284(18) 0.90684(19) 0.0438(10) Uani 1 d . . .
C57 C -0.0032(3) 0.75955(17) 0.92232(19) 0.0418(10) Uani 1 d . . .
C58 C -0.0614(3) 0.80775(19) 0.9237(2) 0.0491(11) Uani 1 d . . .
H58A H -0.0382 0.8470 0.9347 0.080 Uiso 1 d R . .
C59 C -0.1510(3) 0.7985(2) 0.9093(2) 0.0589(13) Uani 1 d . . .
H59A H -0.1914 0.8312 0.9104 0.080 Uiso 1 d R . .
C60 C -0.1837(3) 0.7413(2) 0.8935(2) 0.0577(12) Uani 1 d . . .
H60A H -0.2469 0.7357 0.8826 0.080 Uiso 1 d R . .
C61 C 1.1182(3) 0.7932(2) 0.5969(2) 0.0556(12) Uani 1 d . . .
H61A H 1.1809 0.8016 0.6062 0.080 Uiso 1 d R . .
C62 C 1.0586(3) 0.8404(2) 0.5799(2) 0.0613(13) Uani 1 d . . .
H62A H 1.0802 0.8803 0.5759 0.080 Uiso 1 d R . .
C63 C 0.9695(3) 0.82921(18) 0.5687(2) 0.0510(12) Uani 1 d . . .
H63A H 0.9276 0.8612 0.5575 0.080 Uiso 1 d R . .
C64 C 0.9383(3) 0.77065(17) 0.57360(18) 0.0393(10) Uani 1 d . . .
C65 C 1.0031(3) 0.72526(17) 0.58879(18) 0.0396(10) Uani 1 d . . .
C66 C 0.9761(3) 0.66473(18) 0.59433(19) 0.0466(11) Uani 1 d . . .
H66A H 1.0206 0.6341 0.6031 0.080 Uiso 1 d R . .
C67 C 0.8888(3) 0.65009(18) 0.5873(2) 0.0474(11) Uani 1 d . . .
H67A H 0.8722 0.6091 0.5918 0.080 Uiso 1 d R . .
C68 C 0.8215(3) 0.69451(18) 0.57344(19) 0.0423(10) Uani 1 d . . .
C69 C 0.8452(3) 0.75477(17) 0.56403(18) 0.0399(10) Uani 1 d . . .
C70 C 0.7748(3) 0.79599(19) 0.5474(2) 0.0525(12) Uani 1 d . . .
H70A H 0.7877 0.8372 0.5404 0.080 Uiso 1 d R . .
C71 C 0.6891(3) 0.7769(2) 0.5404(2) 0.0609(13) Uani 1 d . . .
H71A H 0.6411 0.8045 0.5274 0.080 Uiso 1 d R . .
C72 C 0.6725(3) 0.7176(2) 0.5529(2) 0.0588(13) Uani 1 d . . .
H72A H 0.6115 0.7054 0.5493 0.080 Uiso 1 d R . .
Cl1 Cl 0.46789(10) 0.77175(6) 0.61360(8) 0.0788(4) Uani 1 d . . .
O1 O 0.4736(3) 0.7847(2) 0.54988(19) 0.1071(14) Uani 1 d . . .
O2 O 0.5032(3) 0.71673(16) 0.6369(3) 0.1282(18) Uani 1 d . . .
O3 O 0.5182(5) 0.8150(2) 0.6511(3) 0.170(3) Uani 1 d U . .
O4 O 0.3781(3) 0.7753(3) 0.6203(3) 0.189(3) Uani 1 d . . .
Cl2 Cl 0.98063(9) 0.46732(5) 0.62524(6) 0.0612(3) Uani 1 d . . .
O5 O 1.0413(3) 0.42829(17) 0.66388(19) 0.1141(16) Uani 1 d . . .
O6 O 1.0052(3) 0.52665(14) 0.6428(2) 0.1061(15) Uani 1 d . . .
O7 O 0.8939(3) 0.4553(2) 0.6361(2) 0.138(2) Uani 1 d . . .
O8 O 0.9854(2) 0.45464(16) 0.56037(16) 0.0753(10) Uani 1 d . . .
Cl3 Cl 0.55955(9) 0.77348(5) 0.84662(7) 0.0616(3) Uani 1 d . . .
O9 O 0.5647(5) 0.7663(3) 0.9103(2) 0.192(3) Uani 1 d U . .
O10 O 0.6130(3) 0.82027(18) 0.8360(3) 0.160(2) Uani 1 d . . .
O11 O 0.5827(3) 0.72012(16) 0.8201(2) 0.1168(16) Uani 1 d . . .
O12 O 0.4700(3) 0.79076(19) 0.8233(3) 0.1260(17) Uani 1 d . . .
Cl4 Cl 1.06593(9) 0.47416(5) 0.85318(7) 0.0624(3) Uani 1 d . . .
O13 O 1.1126(3) 0.42575(17) 0.8343(3) 0.1309(18) Uani 1 d . . .
O14 O 0.9756(3) 0.4615(2) 0.8366(3) 0.149(2) Uani 1 d . . .
O15 O 1.0871(5) 0.4782(2) 0.9179(2) 0.175(3) Uani 1 d U . .
O16 O 1.0890(3) 0.52705(15) 0.8237(2) 0.0965(13) Uani 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0274(3) 0.0339(3) 0.0468(3) -0.0024(2) 0.0063(2) -0.0025(2)
Cu2 0.0272(3) 0.0328(3) 0.0450(3) 0.0012(2) 0.0052(2) 0.0022(2)
O1W 0.0403(17) 0.0472(18) 0.088(2) -0.0072(16) 0.0215(17) 0.0035(13)
O2W 0.059(2) 0.0538(18) 0.0474(18) 0.0013(15) 0.0013(15) -0.0208(14)
O3W 0.066(2) 0.0522(18) 0.0490(18) -0.0061(15) 0.0067(16) -0.0259(15)
O4W 0.060(2) 0.0492(17) 0.0465(18) 0.0015(14) 0.0022(15) 0.0227(14)
O5W 0.0446(18) 0.0476(18) 0.089(2) 0.0065(17) 0.0205(17) -0.0053(14)
O6W 0.0537(19) 0.0553(18) 0.0455(18) -0.0025(15) 0.0006(15) 0.0205(14)
N1 0.0294(18) 0.0324(18) 0.050(2) -0.0003(15) 0.0096(16) 0.0014(14)
N2 0.0316(19) 0.0343(18) 0.046(2) -0.0012(15) 0.0052(16) -0.0009(15)
N3 0.0284(18) 0.0336(18) 0.044(2) -0.0024(15) 0.0054(15) 0.0020(14)
N4 0.0298(18) 0.0342(18) 0.046(2) -0.0014(15) 0.0079(16) -0.0030(14)
N5 0.046(2) 0.049(2) 0.049(2) -0.0006(18) 0.0097(18) -0.0046(17)
N6 0.046(2) 0.045(2) 0.047(2) -0.0059(17) 0.0026(18) 0.0008(17)
N7 0.048(2) 0.064(3) 0.066(3) 0.015(2) 0.011(2) 0.005(2)
N8 0.052(2) 0.052(2) 0.045(2) 0.0096(18) 0.0097(19) 0.0128(19)
N9 0.052(3) 0.056(2) 0.061(3) -0.014(2) 0.000(2) 0.0024(19)
N10 0.060(3) 0.047(2) 0.047(2) -0.0065(18) 0.012(2) -0.0133(19)
N11 0.042(2) 0.049(2) 0.049(2) 0.0076(18) 0.0126(18) 0.0050(17)
N12 0.057(3) 0.048(2) 0.053(2) 0.0022(18) 0.008(2) -0.0023(19)
C1 0.033(2) 0.039(2) 0.075(3) 0.004(2) 0.014(2) 0.0059(19)
C2 0.049(3) 0.033(2) 0.092(4) 0.007(2) 0.022(3) 0.009(2)
C3 0.041(3) 0.028(2) 0.068(3) 0.002(2) 0.019(2) -0.0019(18)
C4 0.036(2) 0.028(2) 0.037(2) -0.0005(17) 0.0116(19) 0.0026(16)
C5 0.029(2) 0.032(2) 0.035(2) 0.0006(17) 0.0076(17) -0.0014(16)
C6 0.032(2) 0.026(2) 0.048(2) -0.0054(18) 0.007(2) -0.0034(16)
C7 0.036(2) 0.026(2) 0.050(3) -0.0019(19) 0.009(2) 0.0020(17)
C8 0.035(2) 0.030(2) 0.030(2) -0.0024(17) 0.0057(18) -0.0010(17)
C9 0.035(2) 0.026(2) 0.036(2) 0.0008(17) 0.0082(18) -0.0008(16)
C10 0.039(2) 0.033(2) 0.056(3) -0.003(2) 0.014(2) -0.0029(18)
C11 0.037(2) 0.040(2) 0.062(3) -0.004(2) 0.009(2) -0.0120(19)
C12 0.031(2) 0.045(2) 0.048(3) 0.002(2) 0.007(2) -0.0047(18)
C13 0.033(2) 0.044(2) 0.052(3) 0.000(2) 0.009(2) 0.0041(19)
C14 0.039(3) 0.040(2) 0.065(3) 0.003(2) 0.012(2) 0.0094(19)
C15 0.041(3) 0.030(2) 0.058(3) 0.003(2) 0.016(2) 0.0075(18)
C16 0.034(2) 0.034(2) 0.033(2) -0.0009(17) 0.0088(18) 0.0013(17)
C17 0.029(2) 0.029(2) 0.036(2) -0.0002(17) 0.0061(17) 0.0008(16)
C18 0.033(2) 0.026(2) 0.050(3) 0.0031(18) 0.006(2) -0.0030(17)
C19 0.032(2) 0.029(2) 0.051(3) 0.0018(19) 0.007(2) 0.0032(16)
C20 0.033(2) 0.030(2) 0.030(2) 0.0028(17) 0.0062(17) -0.0016(16)
C21 0.036(2) 0.026(2) 0.037(2) -0.0006(17) 0.0090(19) 0.0031(16)
C22 0.044(3) 0.027(2) 0.067(3) -0.002(2) 0.020(2) 0.0001(18)
C23 0.049(3) 0.030(2) 0.092(4) -0.014(2) 0.025(3) -0.009(2)
C24 0.038(2) 0.041(3) 0.065(3) -0.008(2) 0.016(2) -0.010(2)
C25 0.046(3) 0.055(3) 0.066(3) 0.000(2) 0.012(2) 0.007(2)
C26 0.068(3) 0.040(3) 0.078(4) -0.004(2) 0.023(3) 0.006(2)
C27 0.051(3) 0.040(3) 0.063(3) -0.005(2) 0.013(2) -0.005(2)
C28 0.049(3) 0.035(2) 0.035(2) -0.0022(18) 0.014(2) -0.0056(19)
C29 0.043(3) 0.041(2) 0.038(2) -0.0033(19) 0.008(2) -0.0055(19)
C30 0.054(3) 0.035(2) 0.045(3) -0.003(2) 0.008(2) -0.009(2)
C31 0.056(3) 0.036(2) 0.043(3) -0.0031(19) 0.008(2) -0.003(2)
C32 0.045(3) 0.038(2) 0.033(2) -0.0007(18) 0.006(2) -0.0009(19)
C33 0.045(3) 0.036(2) 0.034(2) -0.0029(18) 0.008(2) -0.0077(18)
C34 0.053(3) 0.047(3) 0.058(3) -0.013(2) 0.012(2) -0.010(2)
C35 0.049(3) 0.065(3) 0.063(3) -0.019(3) 0.009(3) -0.018(2)
C36 0.043(3) 0.065(3) 0.050(3) -0.004(2) 0.004(2) -0.001(2)
C37 0.046(3) 0.075(4) 0.081(4) 0.012(3) 0.008(3) 0.016(3)
C38 0.062(3) 0.061(3) 0.060(3) 0.010(3) 0.010(3) 0.019(3)
C39 0.056(3) 0.047(3) 0.049(3) 0.002(2) 0.006(2) 0.010(2)
C40 0.054(3) 0.042(2) 0.034(2) 0.0030(19) 0.009(2) 0.009(2)
C41 0.051(3) 0.048(3) 0.044(3) 0.003(2) 0.006(2) 0.006(2)
C42 0.064(3) 0.044(3) 0.052(3) 0.006(2) 0.007(3) 0.001(2)
C43 0.061(3) 0.038(3) 0.053(3) 0.005(2) 0.010(3) 0.007(2)
C44 0.057(3) 0.039(2) 0.032(2) 0.0023(19) 0.009(2) 0.011(2)
C45 0.049(3) 0.039(2) 0.036(2) 0.0039(19) 0.007(2) 0.005(2)
C46 0.063(3) 0.041(3) 0.053(3) 0.005(2) 0.012(3) 0.007(2)
C47 0.055(3) 0.058(3) 0.058(3) 0.004(2) 0.007(3) -0.006(2)
C48 0.053(3) 0.068(3) 0.050(3) 0.010(3) 0.011(2) 0.007(3)
C49 0.057(3) 0.060(3) 0.074(4) -0.020(3) 0.006(3) -0.014(3)
C50 0.065(3) 0.054(3) 0.064(3) -0.020(3) 0.004(3) -0.014(3)
C51 0.068(3) 0.038(2) 0.053(3) -0.012(2) 0.018(3) -0.010(2)
C52 0.054(3) 0.037(2) 0.038(2) -0.0015(19) 0.009(2) -0.003(2)
C53 0.057(3) 0.042(3) 0.038(2) -0.006(2) 0.002(2) -0.003(2)
C54 0.069(4) 0.038(3) 0.052(3) -0.006(2) 0.004(3) 0.001(2)
C55 0.070(3) 0.036(2) 0.045(3) -0.004(2) 0.005(3) -0.011(2)
C56 0.057(3) 0.041(2) 0.035(2) -0.0050(19) 0.012(2) -0.008(2)
C57 0.057(3) 0.033(2) 0.035(2) -0.0023(18) 0.008(2) -0.005(2)
C58 0.062(3) 0.039(2) 0.048(3) -0.005(2) 0.015(2) -0.006(2)
C59 0.063(3) 0.054(3) 0.062(3) -0.006(2) 0.017(3) 0.004(3)
C60 0.057(3) 0.067(3) 0.050(3) -0.011(3) 0.012(2) -0.010(3)
C61 0.055(3) 0.054(3) 0.060(3) 0.004(2) 0.017(3) 0.001(2)
C62 0.067(4) 0.044(3) 0.077(4) 0.002(2) 0.023(3) -0.003(2)
C63 0.058(3) 0.036(2) 0.061(3) 0.004(2) 0.015(2) 0.006(2)
C64 0.051(3) 0.034(2) 0.034(2) -0.0007(18) 0.011(2) 0.0057(19)
C65 0.049(3) 0.038(2) 0.034(2) -0.0004(18) 0.011(2) 0.0104(19)
C66 0.057(3) 0.040(2) 0.043(3) 0.008(2) 0.008(2) 0.013(2)
C67 0.058(3) 0.037(2) 0.046(3) 0.005(2) 0.007(2) 0.002(2)
C68 0.046(3) 0.041(2) 0.040(3) 0.000(2) 0.005(2) 0.003(2)
C69 0.048(3) 0.036(2) 0.034(2) -0.0021(18) 0.005(2) 0.0070(19)
C70 0.057(3) 0.043(3) 0.058(3) 0.005(2) 0.012(3) 0.010(2)
C71 0.053(3) 0.062(3) 0.064(3) 0.001(3) -0.001(3) 0.012(2)
C72 0.050(3) 0.061(3) 0.062(3) -0.005(3) -0.001(2) 0.005(2)
Cl1 0.0882(11) 0.0604(9) 0.0988(12) 0.0107(8) 0.0468(9) 0.0054(7)
O1 0.093(3) 0.153(4) 0.080(3) 0.004(3) 0.028(3) 0.009(3)
O2 0.154(4) 0.047(2) 0.196(5) 0.012(3) 0.066(4) 0.014(2)
O3 0.299(8) 0.081(3) 0.121(4) -0.010(3) 0.010(5) -0.034(4)
O4 0.104(4) 0.283(8) 0.204(6) 0.139(6) 0.098(4) 0.067(4)
Cl2 0.0677(8) 0.0475(7) 0.0741(9) -0.0030(6) 0.0280(7) -0.0048(6)
O5 0.169(5) 0.077(3) 0.085(3) 0.017(2) -0.006(3) 0.025(3)
O6 0.139(4) 0.041(2) 0.149(4) -0.012(2) 0.055(3) -0.011(2)
O7 0.099(4) 0.174(5) 0.160(5) -0.070(4) 0.079(3) -0.058(3)
O8 0.080(3) 0.089(3) 0.058(2) 0.0005(19) 0.017(2) -0.001(2)
Cl3 0.0691(9) 0.0410(7) 0.0704(9) -0.0050(6) 0.0006(7) -0.0002(6)
O9 0.340(9) 0.151(5) 0.079(4) 0.011(3) 0.020(4) 0.070(5)
O10 0.108(4) 0.060(3) 0.327(8) 0.004(4) 0.076(4) -0.022(3)
O11 0.130(4) 0.052(2) 0.178(5) -0.043(3) 0.052(3) -0.003(2)
O12 0.085(3) 0.106(3) 0.174(5) -0.043(3) -0.012(3) 0.008(3)
Cl4 0.0644(8) 0.0460(7) 0.0749(9) 0.0094(6) 0.0069(7) 0.0001(6)
O13 0.151(4) 0.055(2) 0.203(5) -0.003(3) 0.074(4) 0.014(3)
O14 0.065(3) 0.151(4) 0.224(6) 0.110(4) 0.003(3) -0.010(3)
O15 0.294(8) 0.149(5) 0.073(3) -0.003(3) 0.011(4) -0.070(5)
O16 0.115(3) 0.048(2) 0.133(4) 0.030(2) 0.038(3) -0.003(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3W 1.937(3) . ?
Cu1 O2W 1.945(3) . ?
Cu1 N3 2.058(3) . ?
Cu1 N1 2.085(3) . ?
Cu1 O1W 2.231(3) . ?
Cu2 O6W 1.941(3) . ?
Cu2 O4W 1.943(3) . ?
Cu2 N2 2.047(3) . ?
Cu2 N4 2.085(3) 1_455 ?
Cu2 O5W 2.230(3) . ?
O1W O7 2.757(5) . ?
O1W O14 2.774(5) . ?
O2W N5 2.656(4) . ?
O2W N12 2.875(4) . ?
O3W N10 2.654(4) 1_655 ?
O3W N7 2.782(5) . ?
O4W N8 2.663(4) . ?
O4W N9 2.766(5) . ?
O5W O4 2.753(6) . ?
O5W O12 2.756(5) . ?
O6W N11 2.660(4) 1_455 ?
O6W N6 2.794(4) . ?
N1 C1 1.329(5) . ?
N1 C5 1.380(4) . ?
N2 C12 1.335(5) . ?
N2 C8 1.370(5) . ?
N3 C13 1.335(5) . ?
N3 C17 1.381(4) . ?
N4 C24 1.328(5) . ?
N4 C20 1.370(4) . ?
N4 Cu2 2.085(3) 1_655 ?
N5 C25 1.328(5) . ?
N5 C29 1.359(5) . ?
N6 C36 1.327(5) . ?
N6 C32 1.367(5) . ?
N7 C37 1.324(6) . ?
N7 C41 1.364(5) . ?
N8 C48 1.313(5) . ?
N8 C44 1.356(5) . ?
N9 C49 1.318(5) . ?
N9 C53 1.362(5) . ?
N10 C60 1.319(5) . ?
N10 C56 1.360(5) . ?
N11 C61 1.320(5) . ?
N11 C65 1.363(5) . ?
N12 C72 1.329(5) . ?
N12 C68 1.366(5) . ?
C1 C2 1.385(6) . ?
C2 C3 1.364(5) . ?
C3 C4 1.400(5) . ?
C4 C5 1.416(5) . ?
C4 C9 1.442(5) . ?
C5 C6 1.415(5) . ?
C6 C7 1.342(5) . ?
C7 C8 1.431(5) . ?
C8 C9 1.415(5) . ?
C9 C10 1.397(5) . ?
C10 C11 1.367(5) . ?
C11 C12 1.376(5) . ?
C13 C14 1.376(5) . ?
C14 C15 1.368(5) . ?
C15 C16 1.398(5) . ?
C16 C17 1.416(5) . ?
C16 C21 1.452(5) . ?
C17 C18 1.422(5) . ?
C18 C19 1.348(5) . ?
C19 C20 1.430(5) . ?
C20 C21 1.410(5) . ?
C21 C22 1.401(5) . ?
C22 C23 1.367(5) . ?
C23 C24 1.386(6) . ?
C25 C26 1.402(6) . ?
C26 C27 1.361(6) . ?
C27 C28 1.404(5) . ?
C28 C29 1.412(5) . ?
C28 C33 1.444(5) . ?
C29 C30 1.416(5) . ?
C30 C31 1.350(6) . ?
C31 C32 1.425(5) . ?
C32 C33 1.416(5) . ?
C33 C34 1.412(5) . ?
C34 C35 1.360(6) . ?
C35 C36 1.384(6) . ?
C37 C38 1.384(7) . ?
C38 C39 1.365(6) . ?
C39 C40 1.407(5) . ?
C40 C41 1.415(6) . ?
C40 C45 1.443(6) . ?
C41 C42 1.423(6) . ?
C42 C43 1.349(6) . ?
C43 C44 1.427(6) . ?
C44 C45 1.417(5) . ?
C45 C46 1.402(6) . ?
C46 C47 1.361(6) . ?
C47 C48 1.402(6) . ?
C49 C50 1.388(6) . ?
C50 C51 1.369(6) . ?
C51 C52 1.405(5) . ?
C52 C53 1.409(6) . ?
C52 C57 1.450(6) . ?
C53 C54 1.429(6) . ?
C54 C55 1.345(6) . ?
C55 C56 1.438(6) . ?
C56 C57 1.411(5) . ?
C57 C58 1.401(6) . ?
C58 C59 1.362(6) . ?
C59 C60 1.392(6) . ?
C61 C62 1.398(6) . ?
C62 C63 1.360(6) . ?
C63 C64 1.404(5) . ?
C64 C65 1.414(5) . ?
C64 C69 1.442(5) . ?
C65 C66 1.427(5) . ?
C66 C67 1.352(6) . ?
C67 C68 1.422(5) . ?
C68 C69 1.419(5) . ?
C69 C70 1.412(5) . ?
C70 C71 1.356(6) . ?
C71 C72 1.385(6) . ?
Cl1 O3 1.396(5) . ?
Cl1 O2 1.399(4) . ?
Cl1 O4 1.404(5) . ?
Cl1 O1 1.409(4) . ?
Cl2 O7 1.408(4) . ?
Cl2 O6 1.412(3) . ?
Cl2 O5 1.424(4) . ?
Cl2 O8 1.429(3) . ?
Cl3 O9 1.358(5) . ?
Cl3 O10 1.370(4) . ?
Cl3 O11 1.393(3) . ?
Cl3 O12 1.421(4) . ?
Cl4 O15 1.366(5) . ?
Cl4 O14 1.390(4) . ?
Cl4 O13 1.393(4) . ?
Cl4 O16 1.414(3) . ?